Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 4e06.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "58b2bdd9eb437baff48bfa1312257d61",
  "space_group_name": "H 3 2",
  "unit_cell": {
    "a": 209.659,
    "b": 209.659,
    "c": 127.412,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97630],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.833,3.196],
    "number_observations_unique": 17855,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.143
      },
      {
        "type": "I/SigI",
        "value": 9.9
      },
      {
        "type": "Completeness",
        "value": 99.8
      },
      {
        "type": "Redundancy",
        "value": 5.1
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.370,3.196],
      "number_observations": 12699,
      "number_observations_unique": 2578,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.807
        },
        {
          "type": "I/SigI",
          "value": 1.00
        },
        {
          "type": "Completeness",
          "value": 98.8
        },
        {
          "type": "Redundancy",
          "value": 4.9
        }
      ]
    },
    {
      "resolution_limits": [3.570,3.370],
      "number_observations": 12452,
      "number_observations_unique": 2426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.462
        },
        {
          "type": "I/SigI",
          "value": 1.60
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.1
        }
      ]
    },
    {
      "resolution_limits": [3.820,3.570],
      "number_observations": 12123,
      "number_observations_unique": 2308,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.293
        },
        {
          "type": "I/SigI",
          "value": 2.20
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.3
        }
      ]
    },
    {
      "resolution_limits": [4.130,3.820],
      "number_observations": 10838,
      "number_observations_unique": 2159,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.203
        },
        {
          "type": "I/SigI",
          "value": 3.50
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 5.0
        }
      ]
    },
    {
      "resolution_limits": [4.520,4.130],
      "number_observations": 10031,
      "number_observations_unique": 1969,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "I/SigI",
          "value": 6.10
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 5.1
        }
      ]
    },
    {
      "resolution_limits": [5.050,4.520],
      "number_observations": 9338,
      "number_observations_unique": 1798,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 7.40
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 5.2
        }
      ]
    },
    {
      "resolution_limits": [5.830,5.050],
      "number_observations": 7970,
      "number_observations_unique": 1609,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "I/SigI",
          "value": 7.70
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.0
        }
      ]
    },
    {
      "resolution_limits": [7.150,5.830],
      "number_observations": 7026,
      "number_observations_unique": 1345,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 9.00
        },
        {
          "type": "Completeness",
          "value": 100.0
        },
        {
          "type": "Redundancy",
          "value": 5.2
        }
      ]
    },
    {
      "resolution_limits": [10.110,7.150],
      "number_observations": 5151,
      "number_observations_unique": 1061,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 14.70
        },
        {
          "type": "Completeness",
          "value": 99.9
        },
        {
          "type": "Redundancy",
          "value": 4.9
        }
      ]
    },
    {
      "resolution_limits": [46.833,10.110],
      "number_observations": 2813,
      "number_observations_unique": 602,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 18.60
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 4.7
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	46.833	46.833	3.570
High resolution limit [Å]	3.196	10.110	3.370
R(merge)	0.1430	0.0350	0.4620
Completeness [%]	99.8	99.1	100.0
Multiplicity	5.1	4.7	5.1

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
46.833	-	10.110	0.0350	99.1	4.7
10.110	-	7.150	0.0470	99.9	4.9
7.150	-	5.830	0.0820	100.0	5.2
5.830	-	5.050	0.0970	100.0	5.0
5.050	-	4.520	0.1010	99.9	5.2
4.520	-	4.130	0.1240	99.9	5.1
4.130	-	3.820	0.2030	99.9	5.0
3.820	-	3.570	0.2930	100.0	5.3
3.570	-	3.370	0.4620	100.0	5.1
3.370	-	3.196	0.8070	98.8	4.9